REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1du3_1_A DATA FIRST_RESID 21 DATA SEQUENCE SSPSEGLcPP GHHISEDGRD cIScKYGQDY STHWNDLLFc LRcTRcDSGE DATA SEQUENCE VELSPcTTTR NTVcQcEEGT FREEDSPEMc RKXXXXXXXX XXXXXDCTPW DATA SEQUENCE SDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.549 174.600 -0.085 0.000 1.055 21 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 21 S CB 0.000 63.075 63.200 -0.208 0.000 0.593 22 S N 1.188 116.831 115.700 -0.095 0.000 2.596 22 S HA 0.809 5.276 4.470 -0.005 0.000 0.270 22 S C -2.999 171.576 174.600 -0.042 0.000 1.155 22 S CA -0.972 57.193 58.200 -0.059 0.000 0.827 22 S CB 1.839 65.025 63.200 -0.024 0.000 1.130 22 S HN 0.476 nan 8.310 nan 0.000 0.467 23 P HA 0.408 nan 4.420 nan 0.000 0.284 23 P C -1.442 175.943 177.300 0.141 0.000 1.258 23 P CA -0.652 62.498 63.100 0.083 0.000 0.824 23 P CB 0.698 32.437 31.700 0.064 0.000 1.038 24 S N 1.122 116.983 115.700 0.268 0.000 2.420 24 S HA 0.260 4.727 4.470 -0.005 0.000 0.313 24 S C -0.237 174.401 174.600 0.063 0.000 1.079 24 S CA -0.695 57.581 58.200 0.127 0.000 1.104 24 S CB -0.014 63.221 63.200 0.059 0.000 0.969 24 S HN 0.471 nan 8.310 nan 0.000 0.471 25 E N 1.651 121.870 120.200 0.031 0.000 2.240 25 E HA -0.234 4.113 4.350 -0.005 0.000 0.194 25 E C 1.002 177.622 176.600 0.034 0.000 1.385 25 E CA 0.837 57.244 56.400 0.012 0.000 0.686 25 E CB -2.041 27.644 29.700 -0.025 0.000 1.125 25 E HN 1.618 nan 8.360 nan 0.000 0.359 26 G N -0.353 108.477 108.800 0.051 0.000 2.168 26 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.263 26 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.263 26 G C 0.274 175.236 174.900 0.102 0.000 0.977 26 G CA 0.804 45.940 45.100 0.059 0.000 0.659 26 G HN 0.351 nan 8.290 nan 0.000 0.533 27 L N -0.879 120.453 121.223 0.183 0.000 2.388 27 L HA 0.637 4.974 4.340 -0.005 0.000 0.264 27 L C 0.069 177.165 176.870 0.377 0.000 0.998 27 L CA -1.209 53.815 54.840 0.306 0.000 0.817 27 L CB 2.285 44.592 42.059 0.413 0.000 1.338 27 L HN 0.128 nan 8.230 nan 0.000 0.414 28 c N 1.915 120.592 118.600 0.128 0.000 2.435 28 c HA 0.585 5.153 4.570 -0.005 0.000 0.333 28 c C -2.087 171.554 174.090 -0.748 0.000 1.202 28 c CA -1.275 54.909 56.329 -0.243 0.000 1.830 28 c CB 1.779 44.191 42.510 -0.164 0.000 2.326 28 c HN 0.465 nan 8.230 nan 0.000 0.507 29 P HA 0.268 nan 4.420 nan 0.000 0.274 29 P C -2.763 174.164 177.300 -0.621 0.000 1.256 29 P CA -1.307 60.813 63.100 -1.633 0.000 0.795 29 P CB -0.461 30.478 31.700 -1.269 0.000 1.038 30 P HA 0.031 nan 4.420 nan 0.000 0.267 30 P C 1.002 178.326 177.300 0.040 0.000 1.201 30 P CA 1.421 64.443 63.100 -0.130 0.000 0.775 30 P CB -0.252 31.391 31.700 -0.095 0.000 0.854 31 G N -0.102 108.695 108.800 -0.005 0.000 2.176 31 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.253 31 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.253 31 G C 0.116 174.780 174.900 -0.394 0.000 0.979 31 G CA -0.182 44.839 45.100 -0.131 0.000 0.641 31 G HN 0.744 nan 8.290 nan 0.000 0.530 32 H N -1.149 117.857 119.070 -0.108 0.000 2.943 32 H HA 0.667 5.220 4.556 -0.005 0.000 0.323 32 H C -0.331 174.962 175.328 -0.058 0.000 1.296 32 H CA -0.077 55.901 56.048 -0.118 0.000 1.155 32 H CB 1.969 31.607 29.762 -0.207 0.000 1.882 32 H HN 0.629 nan 8.280 nan 0.000 0.553 33 H N -1.030 118.056 119.070 0.025 0.000 2.996 33 H HA 0.418 4.972 4.556 -0.003 0.000 0.368 33 H C -1.414 173.878 175.328 -0.060 0.000 1.185 33 H CA -0.752 55.267 56.048 -0.047 0.000 1.160 33 H CB 1.114 30.826 29.762 -0.085 0.000 1.820 33 H HN 0.599 nan 8.280 nan 0.000 0.547 34 I N 2.475 123.053 120.570 0.014 0.000 2.823 34 I HA 0.231 4.398 4.170 -0.005 0.000 0.290 34 I C 0.481 176.573 176.117 -0.041 0.000 1.091 34 I CA -0.139 61.123 61.300 -0.064 0.000 1.365 34 I CB 0.815 38.808 38.000 -0.011 0.000 1.427 34 I HN 0.969 nan 8.210 nan 0.000 0.583 35 S N 3.809 119.451 115.700 -0.098 0.000 2.617 35 S HA 0.104 4.571 4.470 -0.005 0.000 0.259 35 S C 0.798 175.376 174.600 -0.036 0.000 1.301 35 S CA -0.330 57.835 58.200 -0.058 0.000 0.984 35 S CB 1.223 64.385 63.200 -0.063 0.000 0.954 35 S HN 0.780 nan 8.310 nan 0.000 0.572 36 E N 0.399 120.578 120.200 -0.035 0.000 2.152 36 E HA -0.134 4.213 4.350 -0.005 0.000 0.192 36 E C 0.911 177.502 176.600 -0.015 0.000 0.983 36 E CA 1.188 57.569 56.400 -0.033 0.000 0.818 36 E CB -0.090 29.597 29.700 -0.022 0.000 0.758 36 E HN 0.854 nan 8.360 nan 0.000 0.467 37 D N -1.340 119.053 120.400 -0.012 0.000 2.340 37 D HA 0.023 4.660 4.640 -0.005 0.000 0.220 37 D C 1.226 177.521 176.300 -0.008 0.000 1.039 37 D CA 0.760 54.756 54.000 -0.006 0.000 0.866 37 D CB 0.077 40.874 40.800 -0.004 0.000 0.913 37 D HN 0.228 nan 8.370 nan 0.000 0.523 38 G N 0.862 109.654 108.800 -0.013 0.000 2.175 38 G HA2 -0.439 3.519 3.960 -0.005 0.000 0.265 38 G HA3 -0.439 3.519 3.960 -0.005 0.000 0.265 38 G C 1.275 176.168 174.900 -0.011 0.000 0.979 38 G CA 0.559 45.652 45.100 -0.010 0.000 0.663 38 G HN 0.456 nan 8.290 nan 0.000 0.533 39 R N 0.245 120.735 120.500 -0.016 0.000 2.112 39 R HA 0.162 4.499 4.340 -0.005 0.000 0.216 39 R C 0.816 177.099 176.300 -0.027 0.000 1.080 39 R CA 1.378 57.468 56.100 -0.016 0.000 0.996 39 R CB 0.072 30.364 30.300 -0.013 0.000 0.902 39 R HN 0.590 nan 8.270 nan 0.000 0.449 40 D N -1.620 118.754 120.400 -0.043 0.000 2.525 40 D HA 0.296 4.933 4.640 -0.005 0.000 0.249 40 D C -0.784 175.454 176.300 -0.103 0.000 1.072 40 D CA -0.587 53.374 54.000 -0.064 0.000 1.067 40 D CB 1.877 42.641 40.800 -0.061 0.000 1.282 40 D HN -0.019 nan 8.370 nan 0.000 0.587 41 c N 1.077 119.603 118.600 -0.123 0.000 2.478 41 c HA 0.417 4.984 4.570 -0.005 0.000 0.334 41 c C -0.257 173.753 174.090 -0.133 0.000 1.106 41 c CA -0.623 55.604 56.329 -0.169 0.000 1.363 41 c CB -0.675 41.715 42.510 -0.200 0.000 1.941 41 c HN 0.364 nan 8.230 nan 0.000 0.436 42 I N 2.321 122.704 120.570 -0.311 0.000 2.499 42 I HA 0.401 4.568 4.170 -0.005 0.000 0.296 42 I C 0.887 176.893 176.117 -0.186 0.000 0.992 42 I CA 0.571 61.714 61.300 -0.262 0.000 1.297 42 I CB 1.158 38.928 38.000 -0.383 0.000 1.410 42 I HN 0.611 nan 8.210 nan 0.000 0.507 43 S N 3.792 119.426 115.700 -0.110 0.000 2.603 43 S HA 0.268 4.735 4.470 -0.005 0.000 0.268 43 S C -0.181 174.373 174.600 -0.077 0.000 1.317 43 S CA -0.604 57.452 58.200 -0.240 0.000 1.012 43 S CB 0.437 63.497 63.200 -0.233 0.000 0.926 43 S HN 0.697 nan 8.310 nan 0.000 0.539 44 c N 3.569 122.100 118.600 -0.115 0.000 2.585 44 c HA 0.344 4.911 4.570 -0.005 0.000 0.406 44 c C 0.672 174.778 174.090 0.027 0.000 1.312 44 c CA -0.408 55.923 56.329 0.003 0.000 1.924 44 c CB -0.402 42.106 42.510 -0.004 0.000 2.578 44 c HN 0.901 nan 8.230 nan 0.000 0.580 45 K N 2.976 123.412 120.400 0.060 0.000 2.363 45 K HA 0.090 4.408 4.320 -0.005 0.000 0.289 45 K C -0.206 176.447 176.600 0.088 0.000 1.063 45 K CA -0.032 56.301 56.287 0.076 0.000 0.967 45 K CB 0.015 32.557 32.500 0.070 0.000 0.987 45 K HN 0.650 nan 8.250 nan 0.000 0.473 46 Y N 2.794 123.096 120.300 0.002 0.000 2.903 46 Y HA -0.052 4.496 4.550 -0.004 0.000 0.338 46 Y C 1.514 177.417 175.900 0.005 0.000 1.265 46 Y CA 2.007 60.107 58.100 0.000 0.000 1.532 46 Y CB 0.525 38.978 38.460 -0.011 0.000 1.293 46 Y HN 0.938 nan 8.280 nan 0.000 0.609 47 G N 3.464 111.997 108.800 -0.446 0.000 2.196 47 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.268 47 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.268 47 G C 0.834 175.693 174.900 -0.069 0.000 0.975 47 G CA 0.914 45.905 45.100 -0.182 0.000 0.648 47 G HN 0.630 nan 8.290 nan 0.000 0.538 48 Q N -0.266 119.511 119.800 -0.039 0.000 2.497 48 Q HA 0.158 4.495 4.340 -0.005 0.000 0.180 48 Q C 0.585 176.607 176.000 0.037 0.000 0.778 48 Q CA 0.845 56.653 55.803 0.009 0.000 0.803 48 Q CB 0.382 29.140 28.738 0.034 0.000 1.129 48 Q HN 0.689 nan 8.270 nan 0.000 0.597 49 D N -0.747 119.692 120.400 0.065 0.000 2.506 49 D HA 0.450 5.087 4.640 -0.005 0.000 0.254 49 D C -0.295 176.129 176.300 0.206 0.000 1.089 49 D CA -0.423 53.660 54.000 0.138 0.000 1.050 49 D CB 1.567 42.409 40.800 0.069 0.000 1.221 49 D HN 0.170 nan 8.370 nan 0.000 0.589 50 Y N -2.536 117.737 120.300 -0.044 0.000 2.953 50 Y HA 0.559 5.105 4.550 -0.006 0.000 0.321 50 Y C -1.746 174.140 175.900 -0.023 0.000 1.514 50 Y CA -1.108 56.959 58.100 -0.056 0.000 1.091 50 Y CB 0.886 39.294 38.460 -0.086 0.000 1.700 50 Y HN 0.632 nan 8.280 nan 0.000 0.436 51 S N -0.927 114.673 115.700 -0.165 0.000 2.551 51 S HA 0.236 4.703 4.470 -0.005 0.000 0.325 51 S C -0.402 174.171 174.600 -0.045 0.000 0.963 51 S CA -0.164 57.900 58.200 -0.227 0.000 0.876 51 S CB 0.323 63.453 63.200 -0.116 0.000 1.132 51 S HN 1.635 nan 8.310 nan 0.000 0.458 52 T N 0.483 114.992 114.554 -0.076 0.000 3.107 52 T HA 0.292 4.639 4.350 -0.005 0.000 0.249 52 T C 0.305 174.658 174.700 -0.577 0.000 1.096 52 T CA 0.376 62.322 62.100 -0.257 0.000 1.012 52 T CB -0.382 68.322 68.868 -0.273 0.000 0.977 52 T HN 0.795 nan 8.240 nan 0.000 0.527 53 H N -1.545 117.567 119.070 0.070 0.000 2.977 53 H HA 0.273 4.826 4.556 -0.005 0.000 0.350 53 H C -0.979 174.418 175.328 0.116 0.000 1.238 53 H CA -1.358 54.765 56.048 0.125 0.000 1.124 53 H CB 0.275 30.119 29.762 0.136 0.000 1.866 53 H HN 0.208 nan 8.280 nan 0.000 0.550 54 W N 2.342 123.738 121.300 0.161 0.000 2.209 54 W HA 0.066 4.723 4.660 -0.005 0.000 0.344 54 W C 0.749 177.319 176.519 0.086 0.000 1.285 54 W CA 1.024 58.421 57.345 0.087 0.000 1.267 54 W CB 0.201 29.694 29.460 0.056 0.000 1.167 54 W HN 0.732 nan 8.180 nan 0.000 0.574 55 N N -0.331 118.501 118.700 0.220 0.000 3.364 55 N HA 0.408 5.145 4.740 -0.005 0.000 0.294 55 N C -1.198 174.378 175.510 0.110 0.000 1.562 55 N CA -0.626 52.511 53.050 0.146 0.000 0.862 55 N CB 1.498 40.041 38.487 0.093 0.000 1.691 55 N HN 0.226 nan 8.380 nan 0.000 0.572 56 D N -1.013 119.433 120.400 0.076 0.000 2.704 56 D HA 0.180 4.817 4.640 -0.005 0.000 0.291 56 D C -0.613 175.709 176.300 0.036 0.000 1.610 56 D CA -0.236 53.797 54.000 0.055 0.000 0.807 56 D CB -0.707 40.125 40.800 0.054 0.000 1.233 56 D HN 0.456 nan 8.370 nan 0.000 0.445 57 L N 0.366 121.612 121.223 0.038 0.000 2.483 57 L HA 0.111 4.449 4.340 -0.005 0.000 0.275 57 L C 1.490 178.340 176.870 -0.033 0.000 1.220 57 L CA -0.347 54.501 54.840 0.013 0.000 0.833 57 L CB 0.880 42.945 42.059 0.011 0.000 1.102 57 L HN -0.055 nan 8.230 nan 0.000 0.490 58 L N 1.706 122.835 121.223 -0.156 0.000 2.477 58 L HA 0.193 4.531 4.340 -0.005 0.000 0.220 58 L C -0.522 175.611 176.870 -1.227 0.000 1.106 58 L CA 0.787 55.310 54.840 -0.527 0.000 0.851 58 L CB 0.184 41.871 42.059 -0.619 0.000 0.994 58 L HN 0.293 nan 8.230 nan 0.000 0.462 59 F N -2.467 117.297 119.950 -0.309 0.000 2.573 59 F HA 0.284 4.810 4.527 -0.002 0.000 0.316 59 F C 0.062 175.707 175.800 -0.257 0.000 1.148 59 F CA -1.244 56.502 58.000 -0.423 0.000 0.940 59 F CB 0.435 39.285 39.000 -0.248 0.000 1.214 59 F HN -0.420 nan 8.300 nan 0.000 0.448 60 c N 4.472 123.019 118.600 -0.089 0.000 2.590 60 c HA 0.175 4.742 4.570 -0.005 0.000 0.411 60 c C 0.793 174.826 174.090 -0.094 0.000 1.420 60 c CA -0.734 55.558 56.329 -0.062 0.000 1.643 60 c CB -1.108 41.402 42.510 0.000 0.000 2.528 60 c HN 0.529 nan 8.230 nan 0.000 0.606 61 L N 5.067 126.143 121.223 -0.245 0.000 2.514 61 L HA 0.144 4.481 4.340 -0.005 0.000 0.280 61 L C 1.061 177.869 176.870 -0.102 0.000 1.223 61 L CA 0.312 55.010 54.840 -0.237 0.000 0.864 61 L CB -0.083 41.714 42.059 -0.437 0.000 1.118 61 L HN 0.596 nan 8.230 nan 0.000 0.494 62 R N 1.149 121.665 120.500 0.027 0.000 2.438 62 R HA 0.198 4.536 4.340 -0.005 0.000 0.287 62 R C -0.427 176.009 176.300 0.226 0.000 1.077 62 R CA -0.505 55.657 56.100 0.103 0.000 1.034 62 R CB 0.771 31.095 30.300 0.041 0.000 0.993 62 R HN 0.694 nan 8.270 nan 0.000 0.459 63 c N 1.946 120.666 118.600 0.199 0.000 2.702 63 c HA 0.020 4.587 4.570 -0.005 0.000 0.411 63 c C 1.211 175.326 174.090 0.042 0.000 1.286 63 c CA 0.107 56.488 56.329 0.087 0.000 1.979 63 c CB 0.128 42.611 42.510 -0.045 0.000 2.728 63 c HN 0.592 nan 8.230 nan 0.000 0.652 64 T N 3.692 118.243 114.554 -0.004 0.000 2.897 64 T HA 0.187 4.534 4.350 -0.005 0.000 0.294 64 T C 0.336 175.021 174.700 -0.025 0.000 1.004 64 T CA -0.020 62.078 62.100 -0.003 0.000 1.106 64 T CB 0.268 69.129 68.868 -0.013 0.000 0.949 64 T HN 0.541 nan 8.240 nan 0.000 0.520 65 R N 2.483 122.974 120.500 -0.015 0.000 2.255 65 R HA 0.316 4.654 4.340 -0.005 0.000 0.326 65 R C -0.180 176.108 176.300 -0.021 0.000 0.986 65 R CA -0.471 55.617 56.100 -0.020 0.000 0.847 65 R CB 0.371 30.662 30.300 -0.014 0.000 1.111 65 R HN 0.713 nan 8.270 nan 0.000 0.452 66 c N 3.299 121.884 118.600 -0.025 0.000 2.775 66 c HA 0.009 4.576 4.570 -0.005 0.000 0.391 66 c C 0.424 174.501 174.090 -0.022 0.000 1.295 66 c CA 0.317 56.632 56.329 -0.024 0.000 2.119 66 c CB 0.050 42.545 42.510 -0.025 0.000 2.705 66 c HN 0.865 nan 8.230 nan 0.000 0.710 67 D N -0.725 119.660 120.400 -0.025 0.000 2.523 67 D HA 0.280 4.917 4.640 -0.005 0.000 0.236 67 D C 0.628 176.912 176.300 -0.027 0.000 1.094 67 D CA -0.138 53.848 54.000 -0.024 0.000 0.942 67 D CB 0.774 41.559 40.800 -0.025 0.000 1.447 67 D HN 0.468 nan 8.370 nan 0.000 0.479 68 S N -0.150 115.535 115.700 -0.024 0.000 2.481 68 S HA -0.124 4.344 4.470 -0.005 0.000 0.253 68 S C 1.530 176.112 174.600 -0.030 0.000 0.998 68 S CA 1.210 59.395 58.200 -0.025 0.000 0.972 68 S CB -0.904 62.284 63.200 -0.021 0.000 0.751 68 S HN 0.746 nan 8.310 nan 0.000 0.515 69 G N -0.328 108.450 108.800 -0.036 0.000 3.192 69 G HA2 0.390 4.347 3.960 -0.005 0.000 0.239 69 G HA3 0.390 4.347 3.960 -0.005 0.000 0.239 69 G C 0.064 174.933 174.900 -0.053 0.000 1.084 69 G CA -0.462 44.611 45.100 -0.044 0.000 0.784 69 G HN 0.565 nan 8.290 nan 0.000 0.540 70 E N -0.588 119.585 120.200 -0.047 0.000 2.299 70 E HA 0.585 4.932 4.350 -0.005 0.000 0.260 70 E C -1.070 175.505 176.600 -0.040 0.000 0.944 70 E CA -0.962 55.408 56.400 -0.050 0.000 0.815 70 E CB 3.026 32.699 29.700 -0.044 0.000 1.252 70 E HN 0.070 nan 8.360 nan 0.000 0.418 71 V N -1.493 118.396 119.914 -0.041 0.000 2.823 71 V HA 0.438 4.555 4.120 -0.005 0.000 0.312 71 V C -0.817 175.265 176.094 -0.021 0.000 1.072 71 V CA -0.724 61.558 62.300 -0.030 0.000 0.937 71 V CB 1.931 33.734 31.823 -0.033 0.000 1.013 71 V HN 0.639 nan 8.190 nan 0.000 0.430 72 E N 3.229 123.420 120.200 -0.015 0.000 2.052 72 E HA 0.236 4.583 4.350 -0.005 0.000 0.283 72 E C 0.019 176.618 176.600 -0.002 0.000 1.071 72 E CA -0.549 55.844 56.400 -0.012 0.000 0.851 72 E CB 1.600 31.292 29.700 -0.013 0.000 1.066 72 E HN 0.644 nan 8.360 nan 0.000 0.396 73 L N 2.323 123.550 121.223 0.007 0.000 2.068 73 L HA -0.035 4.303 4.340 -0.005 0.000 0.204 73 L C 1.244 178.121 176.870 0.012 0.000 1.076 73 L CA 1.355 56.207 54.840 0.020 0.000 0.753 73 L CB -0.649 41.436 42.059 0.044 0.000 0.910 73 L HN 0.383 nan 8.230 nan 0.000 0.439 74 S N -0.458 115.242 115.700 -0.000 0.000 2.548 74 S HA 0.702 5.169 4.470 -0.005 0.000 0.286 74 S C -2.800 171.781 174.600 -0.032 0.000 1.098 74 S CA -1.219 56.975 58.200 -0.010 0.000 0.930 74 S CB 2.601 65.793 63.200 -0.014 0.000 1.070 74 S HN -0.097 nan 8.310 nan 0.000 0.480 75 P HA 0.344 nan 4.420 nan 0.000 0.297 75 P C -0.384 176.840 177.300 -0.126 0.000 1.303 75 P CA -0.654 62.417 63.100 -0.049 0.000 0.753 75 P CB 0.436 32.141 31.700 0.009 0.000 1.281 76 c N 0.051 118.528 118.600 -0.205 0.000 2.401 76 c HA 0.650 5.217 4.570 -0.005 0.000 0.365 76 c C 0.830 174.571 174.090 -0.581 0.000 1.250 76 c CA 0.370 56.489 56.329 -0.350 0.000 2.131 76 c CB -0.252 42.056 42.510 -0.335 0.000 2.445 76 c HN 0.774 nan 8.230 nan 0.000 0.550 77 T N 0.055 114.304 114.554 -0.509 0.000 2.888 77 T HA 0.403 4.751 4.350 -0.005 0.000 0.288 77 T C 0.858 175.360 174.700 -0.330 0.000 1.063 77 T CA 0.221 62.009 62.100 -0.519 0.000 1.010 77 T CB 1.142 69.955 68.868 -0.091 0.000 1.214 77 T HN 0.653 nan 8.240 nan 0.000 0.533 78 T N -1.524 112.963 114.554 -0.112 0.000 3.113 78 T HA 0.063 4.410 4.350 -0.005 0.000 0.263 78 T C 1.473 176.205 174.700 0.053 0.000 1.143 78 T CA 1.197 63.291 62.100 -0.009 0.000 1.090 78 T CB -0.842 68.034 68.868 0.014 0.000 0.922 78 T HN 0.932 nan 8.240 nan 0.000 0.521 79 T N -2.754 111.820 114.554 0.034 0.000 2.993 79 T HA 0.359 4.706 4.350 -0.005 0.000 0.260 79 T C 0.579 175.312 174.700 0.056 0.000 0.939 79 T CA -0.622 61.520 62.100 0.072 0.000 0.886 79 T CB 0.502 69.379 68.868 0.016 0.000 1.209 79 T HN 0.167 nan 8.240 nan 0.000 0.518 80 R N 1.414 121.867 120.500 -0.078 0.000 2.664 80 R HA 0.610 4.947 4.340 -0.005 0.000 0.286 80 R C -1.182 174.825 176.300 -0.489 0.000 0.967 80 R CA -0.586 55.406 56.100 -0.181 0.000 0.933 80 R CB 1.624 31.851 30.300 -0.122 0.000 1.146 80 R HN 0.259 nan 8.270 nan 0.000 0.468 81 N N -0.279 118.061 118.700 -0.600 0.000 2.456 81 N HA 0.161 4.899 4.740 -0.005 0.000 0.296 81 N C -0.783 174.501 175.510 -0.377 0.000 1.102 81 N CA -0.338 52.219 53.050 -0.821 0.000 0.924 81 N CB 1.166 39.170 38.487 -0.804 0.000 1.186 81 N HN 0.352 nan 8.380 nan 0.000 0.492 82 T N 0.758 115.122 114.554 -0.317 0.000 2.836 82 T HA 0.021 4.368 4.350 -0.005 0.000 0.343 82 T C -0.243 174.392 174.700 -0.109 0.000 1.081 82 T CA 0.031 62.027 62.100 -0.173 0.000 1.126 82 T CB 0.173 68.962 68.868 -0.132 0.000 1.060 82 T HN 0.219 nan 8.240 nan 0.000 0.536 83 V N 1.738 121.616 119.914 -0.060 0.000 2.447 83 V HA 0.293 4.410 4.120 -0.005 0.000 0.292 83 V C -0.074 176.019 176.094 -0.002 0.000 1.021 83 V CA -0.894 61.395 62.300 -0.017 0.000 0.850 83 V CB 1.383 33.208 31.823 0.004 0.000 1.005 83 V HN 1.104 nan 8.190 nan 0.000 0.426 84 c N 4.715 123.318 118.600 0.004 0.000 2.329 84 c HA 0.700 5.267 4.570 -0.005 0.000 0.329 84 c C 0.095 174.189 174.090 0.007 0.000 1.275 84 c CA -0.471 55.856 56.329 -0.003 0.000 1.726 84 c CB 0.921 43.424 42.510 -0.013 0.000 2.291 84 c HN 0.921 nan 8.230 nan 0.000 0.514 85 Q N 1.566 121.353 119.800 -0.023 0.000 2.394 85 Q HA 0.460 4.797 4.340 -0.005 0.000 0.273 85 Q C -1.078 174.845 176.000 -0.129 0.000 1.089 85 Q CA -0.460 55.300 55.803 -0.073 0.000 0.812 85 Q CB 1.568 30.260 28.738 -0.076 0.000 1.353 85 Q HN 0.840 nan 8.270 nan 0.000 0.438 86 c N 3.146 121.627 118.600 -0.199 0.000 2.648 86 c HA 0.083 4.650 4.570 -0.005 0.000 0.419 86 c C 0.756 174.743 174.090 -0.171 0.000 1.352 86 c CA -0.012 56.210 56.329 -0.177 0.000 1.816 86 c CB -0.453 41.938 42.510 -0.200 0.000 2.598 86 c HN 0.862 nan 8.230 nan 0.000 0.598 87 E N 1.275 121.407 120.200 -0.112 0.000 2.442 87 E HA -0.027 4.320 4.350 -0.005 0.000 0.260 87 E C 0.432 176.980 176.600 -0.087 0.000 1.148 87 E CA 0.228 56.575 56.400 -0.088 0.000 0.976 87 E CB 0.391 30.055 29.700 -0.060 0.000 0.967 87 E HN 0.651 nan 8.360 nan 0.000 0.454 88 E N 0.149 120.308 120.200 -0.068 0.000 2.480 88 E HA -0.040 4.308 4.350 -0.005 0.000 0.258 88 E C 0.464 177.042 176.600 -0.036 0.000 0.984 88 E CA 1.019 57.385 56.400 -0.055 0.000 0.930 88 E CB 0.106 29.783 29.700 -0.038 0.000 0.936 88 E HN 0.754 nan 8.360 nan 0.000 0.466 89 G N 3.178 111.962 108.800 -0.028 0.000 2.254 89 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.225 89 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.225 89 G C 0.394 175.314 174.900 0.033 0.000 1.003 89 G CA 0.297 45.396 45.100 -0.001 0.000 0.622 89 G HN 0.692 nan 8.290 nan 0.000 0.507 90 T N -0.779 113.785 114.554 0.016 0.000 2.948 90 T HA 0.845 5.192 4.350 -0.005 0.000 0.285 90 T C -0.401 174.351 174.700 0.087 0.000 1.019 90 T CA -0.149 61.980 62.100 0.048 0.000 1.013 90 T CB 2.524 71.369 68.868 -0.039 0.000 1.117 90 T HN 1.705 nan 8.240 nan 0.000 0.533 91 F N -1.585 118.301 119.950 -0.106 0.000 2.713 91 F HA 0.869 5.394 4.527 -0.003 0.000 0.311 91 F C -1.012 174.746 175.800 -0.071 0.000 1.141 91 F CA -1.435 56.490 58.000 -0.126 0.000 0.939 91 F CB 1.381 40.336 39.000 -0.075 0.000 1.325 91 F HN 0.758 nan 8.300 nan 0.000 0.453 92 R N 0.687 121.058 120.500 -0.215 0.000 3.029 92 R HA 0.797 5.134 4.340 -0.005 0.000 0.239 92 R C -1.526 174.818 176.300 0.073 0.000 1.351 92 R CA -0.747 55.201 56.100 -0.254 0.000 1.052 92 R CB 1.919 32.163 30.300 -0.093 0.000 1.354 92 R HN 0.899 nan 8.270 nan 0.000 0.499 93 E N -0.998 119.239 120.200 0.062 0.000 2.396 93 E HA 0.013 4.360 4.350 -0.005 0.000 0.280 93 E C -0.185 176.474 176.600 0.099 0.000 1.065 93 E CA -0.195 56.309 56.400 0.173 0.000 0.831 93 E CB 1.254 31.112 29.700 0.264 0.000 1.272 93 E HN 0.756 nan 8.360 nan 0.000 0.443 94 E N 1.273 121.534 120.200 0.102 0.000 2.086 94 E HA -0.300 4.047 4.350 -0.005 0.000 0.205 94 E C 0.569 177.197 176.600 0.048 0.000 1.027 94 E CA 1.831 58.271 56.400 0.067 0.000 0.830 94 E CB -0.056 29.680 29.700 0.059 0.000 0.751 94 E HN 0.369 nan 8.360 nan 0.000 0.456 95 D N 0.603 121.034 120.400 0.053 0.000 2.312 95 D HA -0.038 4.599 4.640 -0.005 0.000 0.211 95 D C 0.664 176.976 176.300 0.020 0.000 0.964 95 D CA 1.339 55.362 54.000 0.038 0.000 0.877 95 D CB 0.183 41.011 40.800 0.047 0.000 0.924 95 D HN 0.267 nan 8.370 nan 0.000 0.515 96 S N -0.301 115.404 115.700 0.008 0.000 2.204 96 S HA 0.278 4.745 4.470 -0.005 0.000 0.178 96 S C -2.114 172.444 174.600 -0.070 0.000 1.493 96 S CA -0.915 57.260 58.200 -0.042 0.000 1.266 96 S CB 1.542 64.694 63.200 -0.079 0.000 1.232 96 S HN -0.101 nan 8.310 nan 0.000 0.406 97 P HA 0.149 nan 4.420 nan 0.000 0.245 97 P C 0.895 178.171 177.300 -0.039 0.000 1.206 97 P CA 0.482 63.567 63.100 -0.025 0.000 0.781 97 P CB 0.337 32.040 31.700 0.006 0.000 0.994 98 E N -0.705 119.466 120.200 -0.047 0.000 2.170 98 E HA 0.102 4.449 4.350 -0.005 0.000 0.191 98 E C 0.705 177.267 176.600 -0.063 0.000 0.981 98 E CA 0.617 56.989 56.400 -0.045 0.000 0.830 98 E CB 0.043 29.721 29.700 -0.035 0.000 0.775 98 E HN 0.258 nan 8.360 nan 0.000 0.470 99 M N -0.735 118.807 119.600 -0.096 0.000 2.421 99 M HA 0.244 4.722 4.480 -0.005 0.000 0.287 99 M C -1.570 174.622 176.300 -0.181 0.000 1.183 99 M CA -0.321 54.913 55.300 -0.111 0.000 0.916 99 M CB 1.752 34.299 32.600 -0.089 0.000 1.701 99 M HN -0.211 nan 8.290 nan 0.000 0.470 100 c N 3.546 122.043 118.600 -0.171 0.000 2.632 100 c HA 0.605 5.172 4.570 -0.005 0.000 0.415 100 c C 0.066 174.014 174.090 -0.237 0.000 1.332 100 c CA -0.410 55.779 56.329 -0.233 0.000 1.874 100 c CB -0.771 41.645 42.510 -0.156 0.000 2.596 100 c HN 0.804 nan 8.230 nan 0.000 0.590 101 R N 2.165 122.435 120.500 -0.383 0.000 2.778 101 R HA 0.511 4.848 4.340 -0.005 0.000 0.277 101 R C -0.255 176.068 176.300 0.038 0.000 0.977 101 R CA -0.797 55.177 56.100 -0.208 0.000 0.950 101 R CB 1.330 31.466 30.300 -0.274 0.000 1.165 101 R HN 0.645 nan 8.270 nan 0.000 0.474 117 C N 1.722 120.995 119.300 -0.044 0.000 2.601 117 C HA 0.839 5.296 4.460 -0.005 0.000 0.409 117 C C 0.444 175.420 174.990 -0.024 0.000 1.293 117 C CA 0.668 59.648 59.018 -0.063 0.000 2.101 117 C CB -1.179 26.526 27.740 -0.059 0.000 2.639 117 C HN 0.547 nan 8.230 nan 0.000 0.592 118 T N 2.515 117.056 114.554 -0.021 0.000 2.731 118 T HA 0.545 4.892 4.350 -0.005 0.000 0.300 118 T C -2.564 172.047 174.700 -0.149 0.000 1.283 118 T CA -0.769 61.311 62.100 -0.034 0.000 1.005 118 T CB 1.245 70.200 68.868 0.144 0.000 1.420 118 T HN 0.305 nan 8.240 nan 0.000 0.503 119 P HA 0.122 nan 4.420 nan 0.000 0.242 119 P C 0.298 177.176 177.300 -0.704 0.000 1.197 119 P CA 0.593 63.212 63.100 -0.802 0.000 0.765 119 P CB -0.029 30.927 31.700 -1.240 0.000 0.936 120 W N -1.355 120.042 121.300 0.162 0.000 2.592 120 W HA 0.363 5.019 4.660 -0.006 0.000 0.306 120 W C 0.476 177.130 176.519 0.225 0.000 0.991 120 W CA -0.187 57.269 57.345 0.185 0.000 1.430 120 W CB 0.191 29.710 29.460 0.098 0.000 1.017 120 W HN -0.094 nan 8.180 nan 0.000 0.557 121 S N 0.626 116.513 115.700 0.312 0.000 2.588 121 S HA 0.393 4.860 4.470 -0.005 0.000 0.275 121 S C -1.404 172.919 174.600 -0.461 0.000 1.130 121 S CA -0.263 57.938 58.200 0.003 0.000 0.855 121 S CB 2.506 65.734 63.200 0.048 0.000 1.116 121 S HN -0.082 nan 8.310 nan 0.000 0.472 122 D N 1.142 121.069 120.400 -0.788 0.000 2.332 122 D HA 0.489 5.127 4.640 -0.005 0.000 0.252 122 D C 0.843 176.933 176.300 -0.350 0.000 1.050 122 D CA -0.657 52.835 54.000 -0.847 0.000 0.970 122 D CB 0.555 40.784 40.800 -0.953 0.000 1.141 122 D HN 0.617 nan 8.370 nan 0.000 0.485 123 I N 0.000 120.424 120.570 -0.244 0.000 2.984 123 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 123 I CA 0.000 61.223 61.300 -0.128 0.000 1.566 123 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 123 I HN 0.000 nan 8.210 nan 0.000 0.494